[(2S,5S)-5-chloro-3-(4-methylbenzoyloxy)oxolan-2-yl]methyl 4-methylbenzoate

• ChemBase ID: 165909
• Molecular Formular: C21H21ClO5
• Molecular Mass: 388.84144
• Monoisotopic Mass: 388.10775145
• SMILES: C1C([C@@H](O[C@H]1Cl)COC(=O)c1ccc(cc1)C)OC(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)OC[C@@H]1O[C@H](CC1OC(=O)c1ccc(cc1)C)Cl
• InChI: InChI=1S/C21H21ClO5/c1-13-3-7-15(8-4-13)20(23)25-12-18-17(11-19(22)26-18)27-21(24)16-9-5-14(2)6-10-16/h3-10,17-19H,11-12H2,1-2H3/t17?,18-,19+/m0/s1
• InChIKey: FJHSYOMVMMNQJQ-JLMCIHFGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,5S)-5-chloro-3-(4-methylbenzoyloxy)oxolan-2-yl]methyl 4-methylbenzoate
• IUPAC Traditional name: [(2S,5S)-5-chloro-3-(4-methylbenzoyloxy)oxolan-2-yl]methyl 4-methylbenzoate
• Synonyms: 2-Deoxy-α-L-erythro-pentofuranosyl Chloride 3,5-Bis(4-methylbenzoate); 1-Chloro-2-deoxy-3,5-di-O-toluoyl-L-ribose; Chloro-3,5-di-O-toluoyl-2-deoxy-α-L-ribofuranose; 2-Deoxy-3,5-di-O-p-toluoyl-α-L-ribofuranosyl Chloride

Database IDs

• CAS Number: 141846-57-3
• PubChem SID: 162260042
• PubChem CID: 46780614

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.809634
• LogD (pH = 7.4): 5.809634
• Log P: 5.809634
• Molar Refractivity: 101.7142 cm^3
• Polarizability: 39.64123 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Solid
• Melting Point: 117-119°C

Safety Information

• Storage Condition: -20°C Freezer